4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H23N5O4 — CID 3506816

IUPAC4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O4/c30-23-21-15-4-5-16(13-15)22(21)24(31)28(23)17-6-7-18(19(14-17)29(32)33)26-9-11-27(12-10-26)20-3-1-2-8-25-20/h1-8,14-16,21-22H,9-13H2
InChIKeyRTRWWRFAKXNNTO-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.63
Rot. Bonds4

About 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3506816) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3506816
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H23N5O4/c30-23-21-15-4-5-16(13-15)22(21)24(31)28(23)17-6-7-18(19(14-17)29(32)33)26-9-11-27(12-10-26)20-3-1-2-8-25-20/h1-8,14-16,21-22H,9-13H2
InChIKeyRTRWWRFAKXNNTO-UHFFFAOYSA-N
XLogP2.63
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3506816) is 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RTRWWRFAKXNNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c30-23-21-15-4-5-16(13-15)22(21)24(31)28(23)17-6-7-18(19(14-17)29(32)33)26-9-11-27(12-10-26)20-3-1-2-8-25-20/h1-8,14-16,21-22H,9-13H2.
What are the key properties of 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 445.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3506816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).